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Sign convention inconsistency between pymatgen and atomate2 #2576

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jmmshn opened this issue Jul 6, 2022 · 1 comment
Closed

Sign convention inconsistency between pymatgen and atomate2 #2576

jmmshn opened this issue Jul 6, 2022 · 1 comment

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@jmmshn
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jmmshn commented Jul 6, 2022

Here the sign convention is more electrons bigger number:

pymatgen/pymatgen/io/vasp/outputs.py

Line 1170 in 723260b

charge = nelect - potcar_nelect

Here nelect is the number computed from the potcar so it is exactly the opposite of the definition above:
https://github.com/materialsproject/atomate2/blob/e11f3d2c7f943d012b80b935a9585bee7d18a645/src/atomate2/vasp/sets/base.py#L478-L484

Just wanna flag this issue before making a PR.
@jmmshn
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jmmshn commented Jul 8, 2022

Fixed in #2577

@jmmshn jmmshn closed this as completed Jul 8, 2022
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